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Eugene O. Voronkov

Bio: Eugene O. Voronkov is an academic researcher from Dnipropetrovsk National University of Railway Transport named after Academician V. Lazaryan. The author has contributed to research in topics: Basis set & Chemical shift. The author has an hindex of 5, co-authored 13 publications receiving 72 citations. Previous affiliations of Eugene O. Voronkov include Jackson State University & Oles Honchar Dnipropetrovsk National University.

Papers
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Journal ArticleDOI
TL;DR: In this article, an efficient scheme for construction of physically justified STO-3Gel and STO##3Gmag basis sets has been proposed based upon the analysis of analytical form of the first-order correction functions to unperturbed STO basis sets under the perturbation by electric or magnetic fields.
Abstract: Efficient scheme for construction of physically justified STO##-3Gel and STO##-3Gmag basis sets has been proposed. It is based upon the analysis of analytical form of the first-order correction functions to unperturbed STO basis sets under the perturbation by electric or magnetic fields. The test calculations of polarizability, magnetic susceptibility and chemical shifts performed for a series of aromatic compounds within the developed basis set in the framework of Hartree-Fock and Density Functional Theory (DFT) approaches show good agreement of the predicted properties with experiments. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

22 citations

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TL;DR: In this paper, the results of theoretical and experimental investigation of 17O NMR chemical shifts for a number of epoxidic compounds are reported using the GIAO and CSGT methods within the coupled Hartree−Fock perturbation theory.
Abstract: The results of theoretical and experimental investigation of 17O NMR chemical shifts for a number of epoxidic compounds are reported. The calculations were performed for the MP2/6-311G(d) level reference geometries using the GIAO and CSGT methods within the coupled Hartree−Fock perturbation theory. Various basis sets were applied in calculations of the chemical shifts. The performance of recently developed magnetically consistent basis sets and their advantages over the standard ones are discussed. The obtained results allow one to assign NMR signals for epoxides for which experimental data were obtained for the mixtures of stereoisomers.

15 citations

Journal ArticleDOI
TL;DR: The predicted values of bond distances and vibrational frequencies for the title compounds are in good agreement with the experimental data.
Abstract: The performance of the newly proposed 6-31G(##) basis set for calculating the equilibrium structure and vibrational frequencies of transition metal carbonyl complexes has been studied at the HF and DFT levels of theory. The 6-31G(##) basis set has been constructed by augmentation of the 6-31G basis set by diffuse and polarization functions, which are generated from the corresponding 6-31G basis AOs response functions obtained in the frame of propagator approach. The predicted values of bond distances and vibrational frequencies for the title compounds are in good agreement with the experimental data. The relative energies and HOMO-LUMO gaps were also estimated for the series of MCO complexes.

11 citations

Journal ArticleDOI
TL;DR: The specific quantum chemical descriptors proposed here demonstrated high specificity in the majority of the developed models and established direct quantitative structure–property relationships.
Abstract: Many chemical phenomena occur in solution. Different solvents can change the optical activity of chiral molecules. The optical rotation angles of solutes of 75 amino acids in dimethylformamide, water and methanol were analyzed using the quantitative structure–activity relationships approach. For an accurate description of chirality, we used specific quantum chemical descriptors, which reflect the properties of a chiral center, and continuous symmetry measures. The set of specific quantum chemical descriptors for atoms located near the chiral center, such as Mulliken charges, the sum of Mulliken charges on an atom (with the hydrogen charges summed up with the adjacent non-hydrogen atoms), and nuclear magnetic resoncance tensors was applied. To represent solvent effects, we used mixture-like structural simplex descriptors and quantum chemical descriptors obtained for structures optimized for specified solvent using PBE1PBE/6-31G** level of theory with the polarizable continuum model. Multiple linear regression, M5P, and locally weighted learning techniques were used to achieve accurate predictions. The specific quantum chemical descriptors proposed here demonstrated high specificity in the majority of the developed models and established direct quantitative structure–property relationships.

10 citations

Journal ArticleDOI
TL;DR: In this paper, second-order electric and magnetic properties calculated using an approach based upon the simultaneous analytical dependence of the bond order matrix and basis set functions on the corresponding perturbation parameters have been obtained and analyzed for a series of organic molecules.

5 citations


Cited by
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01 Jul 2013
TL;DR: In this article, LEDGINs are allosteric HIV integrase inhibitors that target the lens epithelium-derived growth factor (LEDGF)/p75 binding pocket of IN.
Abstract: BackgroundLEDGINs are novel allosteric HIV integrase (IN) inhibitors that target the lens epithelium-derived growth factor (LEDGF)/p75 binding pocket of IN. They block HIV-1 integration by abrogating the interaction between LEDGF/p75 and IN as well as by allosterically inhibiting the catalytic activity of IN.ResultsHere we demonstrate that LEDGINs reduce the replication capacity of HIV particles produced in their presence. We systematically studied the molecular basis of this late effect of LEDGINs and demonstrate that HIV virions produced in their presence display a severe replication defect. Both the late effect and the previously described, early effect on integration contribute to LEDGIN antiviral activity as shown by time-of-addition, qPCR and infectivity assays. The late effect phenotype requires binding of LEDGINs to integrase without influencing proteolytic cleavage or production of viral particles. LEDGINs augment IN multimerization during virion assembly or in the released viral particles and severely hamper the infectivity of progeny virions. About 70% of the particles produced in LEDGIN-treated cells do not form a core or display aberrant empty cores with a mislocalized electron-dense ribonucleoprotein. The LEDGIN-treated virus displays defective reverse transcription and nuclear import steps in the target cells. The LEDGIN effect is possibly exerted at the level of the Pol precursor polyprotein.ConclusionOur results suggest that LEDGINs modulate IN multimerization in progeny virions and impair the formation of regular cores during the maturation step, resulting in a decreased infectivity of the viral particles in the target cells. LEDGINs thus profile as unique antivirals with combined early (integration) and late (IN assembly) effects on the HIV replication cycle.

101 citations

Journal ArticleDOI
TL;DR: The density functional method is used to obtain the molecular structure, electron density topography, and vibrational frequencies of the ion pair 1-ethyl-3-methylimidazolium acetate and the lowest energy conformers exhibit strong C-H...O interionic interactions compared with other conformers.
Abstract: The density functional method is used to obtain the molecular structure, electron density topography, and vibrational frequencies of the ion pair 1-ethyl-3-methylimidazolium acetate Different conformers are simulated on the basis of molecular interactions between the 1-ethyl-3-methylimidazolium cation and acetate anion The lowest energy conformers exhibit strong C−H···O interionic interactions compared with other conformers Characteristic vibrational frequencies of the ion pair and their shifts with respect to free ions are analyzed via the natural bond orbitals and difference electron density maps coupled with molecular electron density topology Theoretically scaled vibrational frequencies are also compared with the spontaneous Raman scattering and attenuated total reflection infrared absorption measurements

97 citations

Journal ArticleDOI
TL;DR: This study compares the equilibrium metal-ligand and metal-metal distances of six transition metal carbonyl compounds predicted by the Hood-Pitzer double-ζ polarization (DZP) basis set, against those predicted employing the standard correlation consistent cc-pVXZ (X = D,T,Q) basis sets, for 35 different DFT methods.
Abstract: Density functional theory (DFT) is a widely used method for predicting equilibrium geometries of organometallic compounds involving transition metals, with a wide choice of functional and basis set combinations. A study of the role of basis set size in predicting the structural parameters can be insightful with respect to the effectiveness of using small basis sets to optimize larger molecular systems. For many organometallic systems, the metal–metal and metal–carbon distances are the most important structural features. In this study, we compare the equilibrium metal–ligand and metal–metal distances of six transition metal carbonyl compounds predicted by the Hood-Pitzer double-ζ polarization (DZP) basis set, against those predicted employing the standard correlation consistent cc-pVXZ (X = D,T,Q) basis sets, for 35 different DFT methods. The effects of systematically increasing the basis set size on the structural parameters are carefully investigated. The Mn–Mn bond distance in Mn2(CO)10 shows a greater ...

50 citations

Journal ArticleDOI
TL;DR: Results from this study indicate that the order of increasing resistance to alkaline hydrolysis is TNT, DNT and DNAN.

48 citations